Theory analysis of mass spectra of long-chain isocyanates

Authors

  • Dongliang Liu,

    Corresponding author
    1. Key Laboratory of Science & Technology of Eco-Textile, Ministry of Education, Donghua University, North Renmin Road 2999th, Shanghai 201620, P.R. China
    • Key Laboratory of Science & Technology of Eco-Textile, Ministry of Education, Donghua University, North Renmin Road 2999th, Shanghai 201620, P.R. China.
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  • Ce Hao,

    1. Department of Chemistry, Dalian University of Technology, Linggong Road 2nd, Dalian 116024, P.R. China
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  • Hua Zhang,

    1. State Key Laboratory of Fine Chemicals, Dalian University of Technology, Zhongshan Road 158th, Dalian 116012, P.R. China
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  • Weihong Qiao,

    1. State Key Laboratory of Fine Chemicals, Dalian University of Technology, Zhongshan Road 158th, Dalian 116012, P.R. China
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  • Zongshi Li,

    1. State Key Laboratory of Fine Chemicals, Dalian University of Technology, Zhongshan Road 158th, Dalian 116012, P.R. China
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  • Guanghui Yu,

    1. Computing Center, Dalian University of Technology, Linggong Road 2nd, Dalian 116024, P.R. China
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  • Kelu Yan,

    1. Key Laboratory of Science & Technology of Eco-Textile, Ministry of Education, Donghua University, North Renmin Road 2999th, Shanghai 201620, P.R. China
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  • Yuliang Guo,

    1. Key Laboratory of Science & Technology of Eco-Textile, Ministry of Education, Donghua University, North Renmin Road 2999th, Shanghai 201620, P.R. China
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  • Lvbo Cheng

    1. State Key Laboratory of Fine Chemicals, Dalian University of Technology, Zhongshan Road 158th, Dalian 116012, P.R. China
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  • This article was published online on 3 June 2008. An error was subsequently identified. This notice is included in the online version to indicate that it has been corrected; 24 June 2008. There was no error in the printed version.

Abstract

Electron impact mass spectra of four long-chain isocyanates, lauryl isocyanate, tetradecyl isocyanate, hexadecyl isocyanate and octadecyl isocyanate, were obtained with a GCT high-resolution time-of-flight mass spectrometer. The four isocyanates studied gave a common base peak of m/z 99, which suggested the formation of a stable six-membered ring structure to decentralize the positive charge. Quantum-mechanical energy calculation justified that the six-membered ring base peak had the lowest energy. The positive charge assigned during the fragmentation of the radical cation, and the relative intensity of the fragment ion peaks, were explained by quantum-mechanical calculations as well. Copyright © 2008 John Wiley & Sons, Ltd.

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